ACCESSION: MSBNK-Eawag-EA284860
RECORD_TITLE: Acamprosate; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2848

CH$NAME: Acamprosate
CH$NAME: 3-acetamido-1-propanesulfonic acid
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₅H₁₁NO₄S
CH$EXACT_MASS: 181.0409
CH$SMILES: O=S(=O)(O)CCCNC(=O)C
CH$IUPAC: InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)
CH$LINK: CAS 77337-76-9
CH$LINK: CHEBI 51041
CH$LINK: KEGG D07058
CH$LINK: PUBCHEM CID:71158
CH$LINK: INCHIKEY AFCGFAGUEYAMAO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64300
CH$LINK: COMPTOX DTXSID3044259

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 1.0 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 180.0341
MS$FOCUSED_ION: PRECURSOR_M/Z 180.0336
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-001i-1900000000-84a7d1cc6ca5022d4da7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0299 C2H4NO- 1 58.0298 1.08
  79.9574 O3S- 1 79.9574 0.08
  80.9652 HO3S- 1 80.9652 -0.35
  116.0719 C5H10NO2- 1 116.0717 1.45
  138.0231 C3H8NO3S- 1 138.023 0.38
  180.0337 C5H10NO4S- 1 180.0336 0.65
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  58.0299 9791.7 4
  79.9574 304383.3 147
  80.9652 67694 32
  116.0719 22853.8 11
  138.0231 21540.9 10
  180.0337 2060920.5 999
//